3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one

C21H20N4O3S — CID 135992436

IUPAC3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSc3nc4ccccc4c(=O)n3CCCO)nc12
InChIInChI=1S/C21H20N4O3S/c1-13-6-4-8-15-18(13)23-17(24-19(15)27)12-29-21-22-16-9-3-2-7-14(16)20(28)25(21)10-5-11-26/h2-4,6-9,26H,5,10-12H2,1H3,(H,23,24,27)
InChIKeyUOONWZFXTBHGQJ-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.62
Rot. Bonds6

About 3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one

3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 135992436) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID135992436
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSc3nc4ccccc4c(=O)n3CCCO)nc12
InChIInChI=1S/C21H20N4O3S/c1-13-6-4-8-15-18(13)23-17(24-19(15)27)12-29-21-22-16-9-3-2-7-14(16)20(28)25(21)10-5-11-26/h2-4,6-9,26H,5,10-12H2,1H3,(H,23,24,27)
InChIKeyUOONWZFXTBHGQJ-UHFFFAOYSA-N
XLogP2.62
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135700024
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
3-(3-hydroxypropyl)-2-[(5-methyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 111462825
2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 18082029
3-(3-hydroxypropyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylquinazolin-4-one
CID 135784472
2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 142611388
2-(hydroxymethyl)-8-methyl-3H-quinazolin-4-one
CID 135726664
3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one
CID 110931344
2-(4-hydroxybutylsulfanyl)-3-propylquinazolin-4-one
CID 110931345

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one (CID 135992436) is 3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CSc3nc4ccccc4c(=O)n3CCCO)nc12.
What is the InChIKey of 3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is UOONWZFXTBHGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13-6-4-8-15-18(13)23-17(24-19(15)27)12-29-21-22-16-9-3-2-7-14(16)20(28)25(21)10-5-11-26/h2-4,6-9,26H,5,10-12H2,1H3,(H,23,24,27).
What are the key properties of 3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one?
3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 408.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 135992436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).